3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H29FN6O2 — CID 66873220

IUPAC3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCC(Oc2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1
InChIInChI=1S/C24H29FN6O2/c1-31-9-7-17(8-10-31)33-18-4-2-3-16(12-18)28-24-27-13-19(25)23(30-24)29-21-15-6-5-14(11-15)20(21)22(26)32/h2-6,12-15,17,20-21H,7-11H2,1H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyKTOSAGBNLRBUFP-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.92
Rot. Bonds7

About 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 66873220) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID66873220
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCC(Oc2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1
InChIInChI=1S/C24H29FN6O2/c1-31-9-7-17(8-10-31)33-18-4-2-3-16(12-18)28-24-27-13-19(25)23(30-24)29-21-15-6-5-14(11-15)20(21)22(26)32/h2-6,12-15,17,20-21H,7-11H2,1H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyKTOSAGBNLRBUFP-UHFFFAOYSA-N
XLogP2.92
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 66873220) is 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCC(Oc2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1.
What is the InChIKey of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is KTOSAGBNLRBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-31-9-7-17(8-10-31)33-18-4-2-3-16(12-18)28-24-27-13-19(25)23(30-24)29-21-15-6-5-14(11-15)20(21)22(26)32/h2-6,12-15,17,20-21H,7-11H2,1H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 66873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).